Chemical Properties of Hexane, 2,4,4-trimethyl- (CAS 16747-30-1)

Hexane, 2,4,4-trimethyl-

InChI
InChI=1S/C9H20/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3
InChI Key
SVEMKBCPZYWEPH-UHFFFAOYSA-N
Formula
C9H20
SMILES
CCC(C)(C)CC(C)C
Molecular Weight1
128.26
CAS
16747-30-1
Other Names
  • 2,4,4-Trimethylhexane
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Physical Properties

Property Value Unit Source
ω 0.3522 ChemSep v8.3 pure component data Compiled value
ΔcH°liquid -6119.73 ± 0.75 kJ/mol NIST
μ 0.00 debye ChemSep v8.3 pure component data Compiled value
ΔfG° 25.00 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas -240.30 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°liquid -280.20 ± 0.92 kJ/mol NIST
ΔfusH° 8.13 kJ/mol Joback Calculated Property
ΔvapH° 41.10 kJ/mol NIST
IE 9.48 eV Relay (1.0) Calculated Property
log10WS -5.09 Relay (1.0) Calculated Property
logPoct/wat 3.469 Crippen Calculated Property
McVol 137.670 ml/mol McGowan Calculated Property
Pc 2500.00 kPa ChemSep v8.3 pure component data Compiled value
Ptriple 3.07e-07 kPa ChemSep v8.3 pure component data Compiled value
Inp [805.00; 816.00]   Show Hide
Inp 810.10 NIST
Inp 810.00 NIST
Inp 806.90 NIST
Inp 809.80 NIST
Inp 808.70 NIST
Inp 808.80 NIST
Inp 809.00 NIST
Inp 809.70 NIST
Inp 808.00 NIST
Inp 811.00 NIST
Inp 808.30 NIST
Inp 810.00 NIST
Inp Outlier 805.00 NIST
Inp 808.00 NIST
Inp 811.00 NIST
Inp 810.00 NIST
Inp 809.00 NIST
Inp 808.00 NIST
Inp 810.10 NIST
Inp 812.20 NIST
Inp 807.42 NIST
Inp 806.00 NIST
Inp 812.00 NIST
Inp 808.00 NIST
Inp 807.00 NIST
Inp Outlier 816.00 NIST
Inp 811.00 NIST
Inp 806.00 NIST
Inp 808.00 NIST
Inp 810.00 NIST
Inp 810.00 NIST
Inp 812.00 NIST
Inp 810.00 NIST
Inp 808.00 NIST
Inp 811.00 NIST
Tboil [402.30; 404.05] K Show Hide
Tboil 403.81 K ChemSep v8.3 pure component data Compiled value
Tboil 403.90 K NIST
Tboil 403.79 ± 0.03 K NIST
Tboil 403.60 ± 0.25 K NIST
Tboil 404.05 ± 0.50 K NIST
Tboil 403.95 ± 0.50 K NIST
Tboil Outlier 402.30 ± 0.40 K NIST
Tc 583.00 K ChemSep v8.3 pure component data Compiled value
Tfus [155.45; 159.95] K Show Hide
Tfus 159.95 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 159.78 K ChemSep v8.3 pure component data Compiled value
Tfus 159.77 ± 0.04 K NIST
Tfus 159.77 ± 0.05 K NIST
Tfus 155.45 ± 0.50 K NIST
Ttriple 159.78 K ChemSep v8.3 pure component data Compiled value
UQi 5.55 ChemSep v8.3 pure component data Compiled value
URi 6.52 ChemSep v8.3 pure component data Compiled value
Vc 0.509 m3/kmol ChemSep v8.3 pure component data Compiled value
Zc 0.2600000 ChemSep v8.3 pure component data Compiled value
Zra 0.26 ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔvapH 38.50 kJ/mol 364.50 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [142.38; 595.24] J/mol×K [200.00; 1500.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is Cp,gas in J/mol×K, T in K
Coefficient A8.41700e+01
Coefficient B-4.52220e+02
Coefficient C6.25924e+00
Coefficient D3.51970e-04
Coefficient E-1.10760e-07
Temperature range, min.200.00
Temperature range, max.1500.00
Cp,gas 142.38 J/mol×K 200.00 Calculated Property
Cp,gas 240.89 J/mol×K 344.44 Calculated Property
Cp,gas 323.98 J/mol×K 488.89 Calculated Property
Cp,gas 390.21 J/mol×K 633.33 Calculated Property
Cp,gas 443.62 J/mol×K 777.78 Calculated Property
Cp,gas 487.31 J/mol×K 922.22 Calculated Property
Cp,gas 523.26 J/mol×K 1066.67 Calculated Property
Cp,gas 552.73 J/mol×K 1211.11 Calculated Property
Cp,gas 576.54 J/mol×K 1355.56 Calculated Property
Cp,gas 595.24 J/mol×K 1500.00 Calculated Property
Property Value Unit Temperature (K) Source
Cp,liquid [197.59; 344.95] J/mol×K [200.00; 403.81] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is Cp,liquid in J/mol×K, T in K
Coefficient A3.67950e+01
Coefficient B-7.94140e+01
Coefficient C4.78124e+00
Coefficient D4.10980e-03
Coefficient E-3.14940e-06
Temperature range, min.200.00
Temperature range, max.403.81
Cp,liquid 197.59 J/mol×K 200.00 Calculated Property
Cp,liquid 215.10 J/mol×K 222.65 Calculated Property
Cp,liquid 232.40 J/mol×K 245.29 Calculated Property
Cp,liquid 249.50 J/mol×K 267.94 Calculated Property
Cp,liquid 266.38 J/mol×K 290.58 Calculated Property
Cp,liquid 282.96 J/mol×K 313.23 Calculated Property
Cp,liquid 299.20 J/mol×K 335.87 Calculated Property
Cp,liquid 315.00 J/mol×K 358.52 Calculated Property
Cp,liquid 330.29 J/mol×K 381.16 Calculated Property
Cp,liquid 344.95 J/mol×K 403.81 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0365612; 0.0000822] Pa×s [159.78; 524.70] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A-6.97480e+00
Coefficient B1.19410e+03
Coefficient C-7.50250e-01
Coefficient D-2.94520e-08
Coefficient E2.00000e+00
Temperature range, min.159.78
Temperature range, max.524.70
η 0.0365612 Pa×s 159.78 Calculated Property
η 0.0067954 Pa×s 200.33 Calculated Property
η 0.0021685 Pa×s 240.87 Calculated Property
η 0.0009441 Pa×s 281.42 Calculated Property
η 0.0004998 Pa×s 321.97 Calculated Property
η 0.0003017 Pa×s 362.51 Calculated Property
η 0.0001999 Pa×s 403.06 Calculated Property
η 0.0001417 Pa×s 443.61 Calculated Property
η 0.0001058 Pa×s 484.15 Calculated Property
η 0.0000822 Pa×s 524.70 Calculated Property
Property Value Unit Temperature (K) Source
ΔvapH [47.22; 6.30] kJ/mol [159.78; 581.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc
Y is ΔvapH in kJ/mol, T in K
Coefficient A5.55510e+01
Coefficient B6.33160e-01
Coefficient C-6.05320e-01
Coefficient D5.95930e-01
Coefficient E-2.40620e-01
Critical temperature, Tc (K)5.83000e+02
Temperature range, min.159.78
Temperature range, max.581.00
ΔvapH 47.22 kJ/mol 159.78 Calculated Property
ΔvapH 44.97 kJ/mol 206.58 Calculated Property
ΔvapH 42.66 kJ/mol 253.38 Calculated Property
ΔvapH 40.21 kJ/mol 300.19 Calculated Property
ΔvapH 37.54 kJ/mol 346.99 Calculated Property
ΔvapH 34.55 kJ/mol 393.79 Calculated Property
ΔvapH 31.07 kJ/mol 440.59 Calculated Property
ΔvapH 26.81 kJ/mol 487.40 Calculated Property
ΔvapH 20.92 kJ/mol 534.20 Calculated Property
ΔvapH 6.30 kJ/mol 581.00 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [1.33; 202.65] kPa [293.82; 431.43] The Yaws Handbook of Vapor Pressure Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.41409e+01
Coefficient B-3.35035e+03
Coefficient C-5.19800e+01
Temperature range, min.293.82
Temperature range, max.431.43
Pvap 1.33 kPa 293.82 Calculated Property
Pvap 3.04 kPa 309.11 Calculated Property
Pvap 6.31 kPa 324.40 Calculated Property
Pvap 12.13 kPa 339.69 Calculated Property
Pvap 21.84 kPa 354.98 Calculated Property
Pvap 37.15 kPa 370.27 Calculated Property
Pvap 60.18 kPa 385.56 Calculated Property
Pvap 93.46 kPa 400.85 Calculated Property
Pvap 139.87 kPa 416.14 Calculated Property
Pvap 202.65 kPa 431.43 Calculated Property
Pvap [5.50e-08; 2500.00] kPa [159.78; 564.38] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is Pvap in kPa, T in K
Coefficient A1.36205e+02
Coefficient B-9.54153e+03
Coefficient C-1.84559e+01
Coefficient D1.71318e-05
Coefficient E2.00000e+00
CommentRange stopped where the equation exceeds Pc; ChemSep gives it to 581 K.
Temperature range, min.159.78
Temperature range, max.564.38
Pvap 5.50e-08 kPa 159.78 Calculated Property
Pvap 3.71e-04 kPa 204.74 Calculated Property
Pvap 0.06 kPa 249.69 Calculated Property
Pvap 1.45 kPa 294.65 Calculated Property
Pvap 12.52 kPa 339.60 Calculated Property
Pvap 58.88 kPa 384.56 Calculated Property
Pvap 192.28 kPa 429.51 Calculated Property
Pvap 504.14 kPa 474.47 Calculated Property
Pvap 1162.21 kPa 519.42 Calculated Property
Pvap 2500.00 kPa 564.38 Calculated Property
Pvap [1.35; 2441.51] kPa [293.15; 581.50] KDB Vapor Pressure Data Show Hide
Equationln(Y) = A + B/T + C·ln(T) + D·T² + E/T²
Y is Pvap in kPa, T in K
Coefficient A8.66959e+01
Coefficient B-7.69356e+03
Coefficient C-1.06981e+01
Coefficient D7.20088e-06
Coefficient E0.00000e+00
Temperature range, min.293.15
Temperature range, max.581.50
Pvap 1.35 kPa 293.15 Calculated Property
Pvap 6.80 kPa 325.19 Calculated Property
Pvap 24.30 kPa 357.23 Calculated Property
Pvap 67.80 kPa 389.27 Calculated Property
Pvap 157.65 kPa 421.31 Calculated Property
Pvap 320.10 kPa 453.34 Calculated Property
Pvap 586.90 kPa 485.38 Calculated Property
Pvap 996.11 kPa 517.42 Calculated Property
Pvap 1594.43 kPa 549.46 Calculated Property
Pvap 2441.51 kPa 581.50 Calculated Property
Pvap [6.40; 104.03] kPa [323.80; 404.79] NIST Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.37957e+01
Coefficient B-3.17306e+03
Coefficient C-5.80460e+01
ReferenceForziati, Norris, et al., 1949
CommentCoefficents calculated by NIST from author's data.
Temperature range, min.323.80
Temperature range, max.404.79
Pvap 6.40 kPa 323.80 Calculated Property
Pvap 9.46 kPa 332.80 Calculated Property
Pvap 13.64 kPa 341.80 Calculated Property
Pvap 19.24 kPa 350.80 Calculated Property
Pvap 26.58 kPa 359.80 Calculated Property
Pvap 36.04 kPa 368.79 Calculated Property
Pvap 48.04 kPa 377.79 Calculated Property
Pvap 63.03 kPa 386.79 Calculated Property
Pvap 81.52 kPa 395.79 Calculated Property
Pvap 104.03 kPa 404.79 Calculated Property
Pvap [6.40; 104.03] kPa [323.80; 404.79] NIST Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.37957e+01
Coefficient B-3.17306e+03
Coefficient C-5.80460e+01
ReferenceForziati, Norris, et al., 1949, 2
CommentCoefficents calculated by NIST from author's data.
Temperature range, min.323.80
Temperature range, max.404.79
Pvap 6.40 kPa 323.80 Calculated Property
Pvap 9.46 kPa 332.80 Calculated Property
Pvap 13.64 kPa 341.80 Calculated Property
Pvap 19.24 kPa 350.80 Calculated Property
Pvap 26.58 kPa 359.80 Calculated Property
Pvap 36.04 kPa 368.79 Calculated Property
Pvap 48.04 kPa 377.79 Calculated Property
Pvap 63.03 kPa 386.79 Calculated Property
Pvap 81.52 kPa 395.79 Calculated Property
Pvap 104.03 kPa 404.79 Calculated Property
Property Value Unit Temperature (K) Source
ρl [811.92; 262.53] kg/m3 [159.78; 581.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A / B^(1 + (1 − T/C)^D)
Y is ρl in kg/m3, T in K
Coefficient A1.26390e+01
Coefficient B1.18620e-01
Coefficient C5.83000e+02
Coefficient D1.51610e-01
Temperature range, min.159.78
Temperature range, max.581.00
ρl 811.92 kg/m3 159.78 Calculated Property
ρl 783.40 kg/m3 206.58 Calculated Property
ρl 752.86 kg/m3 253.38 Calculated Property
ρl 719.82 kg/m3 300.19 Calculated Property
ρl 683.57 kg/m3 346.99 Calculated Property
ρl 642.95 kg/m3 393.79 Calculated Property
ρl 596.02 kg/m3 440.59 Calculated Property
ρl 538.80 kg/m3 487.40 Calculated Property
ρl 460.47 kg/m3 534.20 Calculated Property
ρl 262.53 kg/m3 581.00 Calculated Property
Property Value Unit Temperature (K) Source
γ [0.03; 2.14e-05] N/m [159.78; 579.74] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is γ in N/m, T in K
Coefficient A-1.61640e-02
Coefficient B1.11870e+01
Coefficient C-2.91500e+00
Coefficient D-6.58850e-04
Coefficient E-2.51710e-06
CommentRange stopped where the equation turns negative; ChemSep gives it to 581 K.
Temperature range, min.159.78
Temperature range, max.579.74
γ 0.03 N/m 159.78 Calculated Property
γ 0.03 N/m 206.44 Calculated Property
γ 0.02 N/m 253.10 Calculated Property
γ 0.02 N/m 299.77 Calculated Property
γ 0.02 N/m 346.43 Calculated Property
γ 0.01 N/m 393.09 Calculated Property
γ 0.01 N/m 439.75 Calculated Property
γ 0.01 N/m 486.41 Calculated Property
γ 0.00 N/m 533.07 Calculated Property
γ 2.14e-05 N/m 579.74 Calculated Property
Property Value Unit Temperature (K) Source
λgas [0.00; 0.10] W/m×K [159.78; 1000.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A·T^B / (1 + C/T + D/T²)
Y is λgas in W/m×K, T in K
Coefficient A2.81310e-05
Coefficient B1.18250e+00
Coefficient C-1.03570e+02
Coefficient D1.42450e+05
Temperature range, min.159.78
Temperature range, max.1000.00
λgas 0.00 W/m×K 159.78 Calculated Property
λgas 0.01 W/m×K 253.14 Calculated Property
λgas 0.02 W/m×K 346.50 Calculated Property
λgas 0.03 W/m×K 439.85 Calculated Property
λgas 0.04 W/m×K 533.21 Calculated Property
λgas 0.05 W/m×K 626.57 Calculated Property
λgas 0.06 W/m×K 719.93 Calculated Property
λgas 0.07 W/m×K 813.28 Calculated Property
λgas 0.08 W/m×K 906.64 Calculated Property
λgas 0.10 W/m×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
λliquid [0.13; 0.08] W/m×K [159.78; 403.81] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is λliquid in W/m×K, T in K
Coefficient A-6.12130e-02
Coefficient B3.61150e+00
Coefficient C-1.56870e+00
Coefficient D-4.81980e-04
Coefficient E-1.13400e-06
Temperature range, min.159.78
Temperature range, max.403.81
λliquid 0.13 W/m×K 159.78 Calculated Property
λliquid 0.13 W/m×K 186.89 Calculated Property
λliquid 0.12 W/m×K 214.01 Calculated Property
λliquid 0.12 W/m×K 241.12 Calculated Property
λliquid 0.11 W/m×K 268.24 Calculated Property
λliquid 0.10 W/m×K 295.35 Calculated Property
λliquid 0.10 W/m×K 322.47 Calculated Property
λliquid 0.09 W/m×K 349.58 Calculated Property
λliquid 0.09 W/m×K 376.70 Calculated Property
λliquid 0.08 W/m×K 403.81 Calculated Property

Similar Compounds

Hexane, 4-ethyl-2,4-dimethyl-. Heptane, 2,4,4-trimethyl-. Heptane, 3,3,5-trimethyl-. Hexane, 2,2,4-trimethyl-. 3-methyl, 3,5-diethyl, heptane. 1,3-Dimethyl-5-ethyladamantane. 1,3-diethyl-5-methyladamantane. Octane, 2,6,6-trimethyl-. Heptane, 2,5,5-trimethyl-. Hexane, 4-ethyl-2,2-dimethyl-. Cyclohexane, 1,1,3-trimethyl-. Nonane, 2,2,4,4,6,8,8-heptamethyl-. Hexane, 2,3,3,5-tetramethyl-. 1,1,3,3,5-Pentamethylcyclohexane. 1-Methyl-3-ethyladamantane.

Find more compounds similar to Hexane, 2,4,4-trimethyl-.

Sources

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