Chemical Properties of Octane, 3-methyl- (CAS 2216-33-3)

Octane, 3-methyl-

InChI
InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3
InChI Key
SEEOMASXHIJCDV-UHFFFAOYSA-N
Formula
C9H20
SMILES
CCCCCC(C)CC
Molecular Weight1
128.26
CAS
2216-33-3
Other Names
  • 3-Methyloctane
  • Isononane
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Physical Properties

Property Value Unit Source
ω [0.4123; 0.4130]   Show Hide
ω 0.4123 ChemSep v8.3 pure component data Compiled value
ω 0.4130 KDB
AP 348.150 K KDB
μ 0.00 debye ChemSep v8.3 pure component data Compiled value
ΔfG° 21.70 kJ/mol ChemSep v8.3 pure component data Compiled value
Δc,grossH 6121.40 kJ/mol KDB
Δc,netH 5681.286 kJ/mol KDB
ΔfH°gas -233.60 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfusH° 15.54 kJ/mol Joback Calculated Property
ΔvapH° 44.90 kJ/mol NIST
IE 9.62 eV Relay (1.0) Calculated Property
log10WS -5.42 Relay (1.0) Calculated Property
logPoct/wat 3.613 Crippen Calculated Property
McVol 137.670 ml/mol McGowan Calculated Property
Pc [2340.00; 2340.00] kPa Show Hide
Pc 2340.00 kPa ChemSep v8.3 pure component data Compiled value
Pc 2340.00 kPa KDB
Ptriple 8.99e-08 kPa ChemSep v8.3 pure component data Compiled value
Inp [862.00; 880.00]   Show Hide
Inp 874.00 NIST
Inp 872.10 NIST
Inp 871.00 NIST
Inp 870.00 NIST
Inp 869.00 NIST
Inp 870.00 NIST
Inp 869.90 NIST
Inp 870.50 NIST
Inp 872.20 NIST
Inp 872.30 NIST
Inp 871.00 NIST
Inp 871.70 NIST
Inp 871.90 NIST
Inp 870.00 NIST
Inp 870.80 NIST
Inp 871.10 NIST
Inp 869.00 NIST
Inp 871.10 NIST
Inp 870.00 NIST
Inp 871.00 NIST
Inp Outlier 862.00 NIST
Inp 868.00 NIST
Inp 869.00 NIST
Inp 870.00 NIST
Inp 871.00 NIST
Inp 870.00 NIST
Inp 871.00 NIST
Inp 871.00 NIST
Inp 870.00 NIST
Inp 871.00 NIST
Inp 871.00 NIST
Inp 870.00 NIST
Inp 871.93 NIST
Inp 870.00 NIST
Inp 869.00 NIST
Inp 870.00 NIST
Inp 874.00 NIST
Inp 871.00 NIST
Inp 873.50 NIST
Inp 871.40 NIST
Inp 871.40 NIST
Inp Outlier 863.40 NIST
Inp 869.60 NIST
Inp 870.74 NIST
Inp 870.98 NIST
Inp 872.00 NIST
Inp 872.00 NIST
Inp 872.35 NIST
Inp 872.61 NIST
Inp 872.89 NIST
Inp 871.93 NIST
Inp 872.24 NIST
Inp 872.56 NIST
Inp 869.00 NIST
Inp 867.00 NIST
Inp 871.00 NIST
Inp 872.00 NIST
Inp 872.00 NIST
Inp 872.00 NIST
Inp 876.00 NIST
Inp 874.00 NIST
Inp 874.00 NIST
Inp 871.90 NIST
Inp 873.00 NIST
Inp 867.00 NIST
Inp 872.00 NIST
Inp 875.00 NIST
Inp 874.00 NIST
Inp 870.00 NIST
Inp 871.00 NIST
Inp 871.00 NIST
Inp Outlier 880.00 NIST
Inp 872.00 NIST
Inp 871.00 NIST
Inp 874.00 NIST
Inp 870.00 NIST
Inp 872.00 NIST
Inp 873.50 NIST
Inp 870.74 NIST
Inp 872.61 NIST
Inp 869.00 NIST
Inp 872.10 NIST
Inp 870.00 NIST
Inp 871.00 NIST
Inp 871.10 NIST
Inp Outlier 862.00 NIST
Tboil [415.75; 417.40] K Show Hide
Tboil 417.38 K ChemSep v8.3 pure component data Compiled value
Tboil 417.40 K KDB
Tboil 416.00 ± 3.00 K NIST
Tboil 417.36 ± 0.20 K NIST
Tboil 417.33 ± 0.50 K NIST
Tboil 417.40 ± 0.30 K NIST
Tboil 417.40 ± 0.30 K NIST
Tboil 417.33 ± 0.20 K NIST
Tboil Outlier 415.75 ± 0.50 K NIST
Tboil 417.33 ± 0.15 K NIST
Tboil 416.55 ± 0.70 K NIST
Tboil 416.55 ± 0.30 K NIST
Tboil 416.55 ± 0.30 K NIST
Tboil 416.65 ± 1.50 K NIST
Tc [590.00; 590.15] K Show Hide
Tc 590.15 K ChemSep v8.3 pure component data Compiled value
Tc 590.00 K KDB
Tfus [165.15; 166.00] K Show Hide
Tfus 165.35 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 165.55 K ChemSep v8.3 pure component data Compiled value
Tfus 166.00 K KDB
Tfus 165.15 ± 0.10 K NIST
Ttriple 165.55 K ChemSep v8.3 pure component data Compiled value
UQi 5.47 ChemSep v8.3 pure component data Compiled value
URi 6.52 ChemSep v8.3 pure component data Compiled value
Vc [0.529; 0.529] m3/kmol Show Hide
Vc 0.529 m3/kmol ChemSep v8.3 pure component data Compiled value
Vc 0.529 m3/kmol KDB
Zc [0.2520000; 0.2523380]   Show Hide
Zc 0.2520000 ChemSep v8.3 pure component data Compiled value
Zc 0.2523380 KDB
Zra 0.25 ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔfusH 16.99 kJ/mol 165.60 NIST
ΔvapH 36.78 kJ/mol 417.40 KDB
n0 1.40400 298.15 KDB

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [131.21; 563.59] J/mol×K [150.00; 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 A1.18620e+02
Coefficient B-5.96810e+02
Coefficient C6.51024e+00
Coefficient D8.82830e-06
Coefficient E-1.22710e-08
Temperature range, min.150.00
Temperature range, max.1500.00
Cp,gas 131.21 J/mol×K 150.00 Calculated Property
Cp,gas 210.68 J/mol×K 300.00 Calculated Property
Cp,gas 297.28 J/mol×K 450.00 Calculated Property
Cp,gas 367.37 J/mol×K 600.00 Calculated Property
Cp,gas 421.77 J/mol×K 750.00 Calculated Property
Cp,gas 464.17 J/mol×K 900.00 Calculated Property
Cp,gas 497.64 J/mol×K 1050.00 Calculated Property
Cp,gas 524.41 J/mol×K 1200.00 Calculated Property
Cp,gas 546.02 J/mol×K 1350.00 Calculated Property
Cp,gas 563.59 J/mol×K 1500.00 Calculated Property
Property Value Unit Temperature (K) Source
Cp,liquid [226.87; 465.06] J/mol×K [165.00; 560.00] 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 A3.91630e+01
Coefficient B2.53280e+01
Coefficient C4.71824e+00
Coefficient D2.15720e-03
Coefficient E2.63690e-07
Temperature range, min.165.00
Temperature range, max.560.00
Cp,liquid 226.87 J/mol×K 165.00 Calculated Property
Cp,liquid 239.82 J/mol×K 208.89 Calculated Property
Cp,liquid 256.31 J/mol×K 252.78 Calculated Property
Cp,liquid 275.86 J/mol×K 296.67 Calculated Property
Cp,liquid 298.43 J/mol×K 340.56 Calculated Property
Cp,liquid 324.14 J/mol×K 384.44 Calculated Property
Cp,liquid 353.28 J/mol×K 428.33 Calculated Property
Cp,liquid 386.18 J/mol×K 472.22 Calculated Property
Cp,liquid 423.27 J/mol×K 516.11 Calculated Property
Cp,liquid 465.06 J/mol×K 560.00 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0119007; 0.0001301] Pa×s [165.55; 472.12] 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-1.12520e+01
Coefficient B1.14760e+03
Coefficient C-2.19990e-02
Coefficient D4.37060e-08
Coefficient E2.00000e+00
Temperature range, min.165.55
Temperature range, max.472.12
η 0.0119007 Pa×s 165.55 Calculated Property
η 0.0036331 Pa×s 199.61 Calculated Property
η 0.0015671 Pa×s 233.68 Calculated Property
η 0.0008371 Pa×s 267.74 Calculated Property
η 0.0005151 Pa×s 301.80 Calculated Property
η 0.0003498 Pa×s 335.87 Calculated Property
η 0.0002551 Pa×s 369.93 Calculated Property
η 0.0001962 Pa×s 403.99 Calculated Property
η 0.0001573 Pa×s 438.06 Calculated Property
η 0.0001301 Pa×s 472.12 Calculated Property
Property Value Unit Temperature (K) Source
ΔvapH [52.76; 16.53] kJ/mol [165.55; 567.80] 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 A6.33780e+01
Coefficient B6.76670e-01
Coefficient C-5.39960e-01
Coefficient D4.56080e-01
Coefficient E-1.89580e-01
Critical temperature, Tc (K)5.90150e+02
Temperature range, min.165.55
Temperature range, max.567.80
ΔvapH 52.76 kJ/mol 165.55 Calculated Property
ΔvapH 50.10 kJ/mol 210.24 Calculated Property
ΔvapH 47.41 kJ/mol 254.94 Calculated Property
ΔvapH 44.62 kJ/mol 299.63 Calculated Property
ΔvapH 41.65 kJ/mol 344.33 Calculated Property
ΔvapH 38.44 kJ/mol 389.02 Calculated Property
ΔvapH 34.83 kJ/mol 433.72 Calculated Property
ΔvapH 30.59 kJ/mol 478.41 Calculated Property
ΔvapH 25.18 kJ/mol 523.11 Calculated Property
ΔvapH 16.53 kJ/mol 567.80 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [1.33; 202.65] kPa [304.28; 445.37] The Yaws Handbook of Vapor Pressure Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.45076e+01
Coefficient B-3.67249e+03
Coefficient C-4.60190e+01
Temperature range, min.304.28
Temperature range, max.445.37
Pvap 1.33 kPa 304.28 Calculated Property
Pvap 3.01 kPa 319.96 Calculated Property
Pvap 6.22 kPa 335.63 Calculated Property
Pvap 11.92 kPa 351.31 Calculated Property
Pvap 21.45 kPa 366.99 Calculated Property
Pvap 36.54 kPa 382.66 Calculated Property
Pvap 59.38 kPa 398.34 Calculated Property
Pvap 92.57 kPa 414.02 Calculated Property
Pvap 139.17 kPa 429.69 Calculated Property
Pvap 202.65 kPa 445.37 Calculated Property
Pvap [1.14e-08; 2340.00] kPa [165.55; 572.94] 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 A1.62437e+02
Coefficient B-1.11704e+04
Coefficient C-2.22687e+01
Coefficient D1.90112e-05
Coefficient E2.00000e+00
CommentRange stopped where the equation exceeds Pc; ChemSep gives it to 590.15 K.
Temperature range, min.165.55
Temperature range, max.572.94
Pvap 1.14e-08 kPa 165.55 Calculated Property
Pvap 1.41e-04 kPa 210.82 Calculated Property
Pvap 0.03 kPa 256.08 Calculated Property
Pvap 0.98 kPa 301.35 Calculated Property
Pvap 9.60 kPa 346.61 Calculated Property
Pvap 48.76 kPa 391.88 Calculated Property
Pvap 166.97 kPa 437.14 Calculated Property
Pvap 451.55 kPa 482.41 Calculated Property
Pvap 1065.33 kPa 527.67 Calculated Property
Pvap 2340.00 kPa 572.94 Calculated Property
Pvap [8.72e-08; 2249.28] kPa [165.55; 590.15] 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 A8.28140e+01
Coefficient B-8.03661e+03
Coefficient C-9.91643e+00
Coefficient D5.14767e-06
Coefficient E0.00000e+00
Temperature range, min.165.55
Temperature range, max.590.15
Pvap 8.72e-08 kPa 165.55 Calculated Property
Pvap 3.77e-04 kPa 212.73 Calculated Property
Pvap 0.06 kPa 259.91 Calculated Property
Pvap 1.40 kPa 307.08 Calculated Property
Pvap 13.00 kPa 354.26 Calculated Property
Pvap 65.01 kPa 401.44 Calculated Property
Pvap 217.98 kPa 448.62 Calculated Property
Pvap 559.39 kPa 495.79 Calculated Property
Pvap 1195.32 kPa 542.97 Calculated Property
Pvap 2249.28 kPa 590.15 Calculated Property
Property Value Unit Temperature (K) Source
ρl [812.12; 404.76] kg/m3 [165.55; 567.80] 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 A6.41147e+01
Coefficient B2.64380e-01
Coefficient C5.90150e+02
Coefficient D2.91550e-01
Temperature range, min.165.55
Temperature range, max.567.80
ρl 812.12 kg/m3 165.55 Calculated Property
ρl 781.40 kg/m3 210.24 Calculated Property
ρl 749.31 kg/m3 254.94 Calculated Property
ρl 715.56 kg/m3 299.63 Calculated Property
ρl 679.68 kg/m3 344.33 Calculated Property
ρl 641.02 kg/m3 389.02 Calculated Property
ρl 598.48 kg/m3 433.72 Calculated Property
ρl 550.03 kg/m3 478.41 Calculated Property
ρl 491.11 kg/m3 523.11 Calculated Property
ρl 404.76 kg/m3 567.80 Calculated Property
Property Value Unit Temperature (K) Source
γ [0.04; 7.63e-04] N/m [165.55; 567.80] 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-1.11160e-02
Coefficient B1.77330e+01
Coefficient C-2.99900e+00
Coefficient D-4.69990e-04
Coefficient E-3.71710e-06
Temperature range, min.165.55
Temperature range, max.567.80
γ 0.04 N/m 165.55 Calculated Property
γ 0.03 N/m 210.24 Calculated Property
γ 0.03 N/m 254.94 Calculated Property
γ 0.02 N/m 299.63 Calculated Property
γ 0.02 N/m 344.33 Calculated Property
γ 0.01 N/m 389.02 Calculated Property
γ 0.01 N/m 433.72 Calculated Property
γ 0.01 N/m 478.41 Calculated Property
γ 0.00 N/m 523.11 Calculated Property
γ 7.63e-04 N/m 567.80 Calculated Property
Property Value Unit Temperature (K) Source
λgas [0.00; 0.09] W/m×K [165.55; 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 A4.09680e-05
Coefficient B1.10960e+00
Coefficient C-1.78720e+02
Coefficient D1.80220e+05
Temperature range, min.165.55
Temperature range, max.1000.00
λgas 0.00 W/m×K 165.55 Calculated Property
λgas 0.01 W/m×K 258.27 Calculated Property
λgas 0.01 W/m×K 350.98 Calculated Property
λgas 0.02 W/m×K 443.70 Calculated Property
λgas 0.03 W/m×K 536.42 Calculated Property
λgas 0.04 W/m×K 629.13 Calculated Property
λgas 0.06 W/m×K 721.85 Calculated Property
λgas 0.07 W/m×K 814.57 Calculated Property
λgas 0.08 W/m×K 907.28 Calculated Property
λgas 0.09 W/m×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
λliquid [0.16; 0.09] W/m×K [165.55; 470.00] 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-1.64200e-01
Coefficient B1.09100e+01
Coefficient C-1.12650e+00
Coefficient D-2.33660e-04
Coefficient E-7.96370e-07
Temperature range, min.165.55
Temperature range, max.470.00
λliquid 0.16 W/m×K 165.55 Calculated Property
λliquid 0.15 W/m×K 199.38 Calculated Property
λliquid 0.14 W/m×K 233.21 Calculated Property
λliquid 0.14 W/m×K 267.03 Calculated Property
λliquid 0.13 W/m×K 300.86 Calculated Property
λliquid 0.12 W/m×K 334.69 Calculated Property
λliquid 0.11 W/m×K 368.52 Calculated Property
λliquid 0.10 W/m×K 402.34 Calculated Property
λliquid 0.09 W/m×K 436.17 Calculated Property
λliquid 0.09 W/m×K 470.00 Calculated Property

Similar Compounds

3,14-dimethylheptadecane. 3,17-dimethyl-heptatriacontane. 3,19-dimethyl-hentriacontane. 2,6,10,15,19-Pentamethylicosane, # 1. 3,15-dimethylheptatriacontane. 3-methyl-heptacosane. 3,13-Dimethylhentriacontane. Pentadecane, 3-methyl-. Dodecane, 2,6,10-trimethyl-. 3,7-dimethyl-hentriacontane. 3,13-dimethyl-tritriacontane. Heneicosane, 3,7,11,15,19-pentamethyl. Hexadecane, 2,6,10,14-tetramethyl-. 3,7-dimethyl-tritriacontane. 3,9-Dimethylhentriacontane.

Find more compounds similar to Octane, 3-methyl-.

Sources

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