Chemical Properties of Propanoic acid, hexyl ester (CAS 2445-76-3)

Propanoic acid, hexyl ester

InChI
InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3
InChI Key
GOKKOFHHJFGZHW-UHFFFAOYSA-N
Formula
C9H18O2
SMILES
CCCCCCOC(=O)CC
Molecular Weight1
158.24
CAS
2445-76-3
Other Names
  • 1-Hexyl propionate
  • Propionic acid, hexyl ester
  • hexyl propanoate
  • hexyl propionate
  • n-Hexyl n-propionate
  • n-Hexyl propionate
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Physical Properties

Property Value Unit Source
ω 0.5774 Relay (1.0) Calculated Property
ΔfG° -285.47 kJ/mol Joback Calculated Property
ΔfH°gas -545.32 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 23.43 kJ/mol Joback Calculated Property
ΔvapH° 52.93 kJ/mol Relay (1.0) Calculated Property
IE 9.76 eV Relay (1.0) Calculated Property
log10WS -2.56 Relay (1.0) Calculated Property
logPoct/wat 2.520 Crippen Calculated Property
McVol 145.110 ml/mol McGowan Calculated Property
Pc 2318.07 kPa Joback Calculated Property
Inp [1074.00; 1136.00]   Show Hide
Inp 1074.00 NIST
Inp 1079.95 NIST
Inp 1100.99 NIST
Inp 1084.00 NIST
Inp 1081.00 NIST
Inp 1082.00 NIST
Inp 1090.00 NIST
Inp 1086.00 NIST
Inp 1086.00 NIST
Inp 1088.00 NIST
Inp 1074.00 NIST
Inp 1090.00 NIST
Inp 1085.00 NIST
Inp 1114.00 NIST
Inp 1088.00 NIST
Inp 1091.00 NIST
Inp 1088.00 NIST
Inp 1091.00 NIST
Inp 1083.00 NIST
Inp 1086.00 NIST
Inp 1074.00 NIST
Inp 1089.00 NIST
Inp 1108.00 NIST
Inp 1085.00 NIST
Inp 1108.00 NIST
Inp 1105.00 NIST
Inp 1086.00 NIST
Inp 1091.00 NIST
Inp 1109.00 NIST
Inp 1084.00 NIST
Inp Outlier 1136.00 NIST
Inp 1088.00 NIST
Inp 1114.00 NIST
Inp 1074.00 NIST
Inp 1103.00 NIST
Inp 1088.00 NIST
Inp 1089.00 NIST
Inp 1079.95 NIST
Inp 1090.00 NIST
Inp 1114.00 NIST
Inp 1083.00 NIST
Inp 1105.00 NIST
Inp 1091.00 NIST
Ip [1316.00; 1379.00]   Show Hide
Ip 1353.00 NIST
Ip 1330.00 NIST
Ip 1362.00 NIST
Ip Outlier 1378.00 NIST
Ip 1358.00 NIST
Ip 1339.00 NIST
Ip 1333.00 NIST
Ip 1354.00 NIST
Ip 1355.00 NIST
Ip 1342.00 NIST
Ip 1332.00 NIST
Ip 1317.00 NIST
Ip 1319.00 NIST
Ip 1353.00 NIST
Ip 1339.00 NIST
Ip 1325.00 NIST
Ip 1316.00 NIST
Ip 1342.00 NIST
Ip Outlier 1379.00 NIST
Ip 1327.00 NIST
Ip 1327.00 NIST
Ip 1349.00 NIST
Ip 1349.00 NIST
Ip 1349.00 NIST
Ip 1344.00 NIST
Ip 1349.00 NIST
Ip 1326.00 NIST
Ip 1349.00 NIST
Ip 1350.00 NIST
Ip 1350.00 NIST
Ip 1353.00 NIST
Ip 1339.00 NIST
Ip 1342.00 NIST
Ip 1349.00 NIST
Tboil [458.65; 463.15] K Show Hide
Tboil 458.65 ± 1.00 K NIST
Tboil 463.15 ± 0.30 K NIST
Tc 639.68 K Relay (1.0) Calculated Property
Tfus [215.65; 215.70] K Show Hide
Tfus 215.65 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 215.70 ± 0.50 K NIST
Vc 0.566 m3/kmol Relay (1.0) Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Pvap [0.02; 1.00] kPa [278.30; 333.30] Show Hide
Pvap 0.02 kPa 278.30 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.02 kPa 280.70 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.03 kPa 283.40 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.03 kPa 285.80 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.04 kPa 288.20 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.10 kPa 298.40 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.14 kPa 303.20 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.14 kPa 303.20 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.20 kPa 308.20 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.28 kPa 313.30 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.40 kPa 318.50 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.54 kPa 323.40 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.68 kPa 326.40 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.76 kPa 328.40 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 0.86 kPa 330.60 Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap 1.00 kPa 333.30 Vapour pressures and enthalpies of vaporization of aliphatic esters

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [212.74; 491.76] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A2.01160e+01
Coefficient B8.04040e-01
Coefficient C-3.71200e-04
Coefficient D3.88000e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 212.74 J/mol×K 273.00 Calculated Property
Cp,gas 259.83 J/mol×K 353.78 Calculated Property
Cp,gas 302.60 J/mol×K 434.56 Calculated Property
Cp,gas 341.20 J/mol×K 515.33 Calculated Property
Cp,gas 375.73 J/mol×K 596.11 Calculated Property
Cp,gas 406.32 J/mol×K 676.89 Calculated Property
Cp,gas 433.10 J/mol×K 757.67 Calculated Property
Cp,gas 456.18 J/mol×K 838.44 Calculated Property
Cp,gas 475.69 J/mol×K 919.22 Calculated Property
Cp,gas 491.76 J/mol×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0104592; 0.0002611] Pa×s [215.68; 444.03] Joback Predicted correlation Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A-1.17359e+01
Coefficient B1.54760e+03
Coefficient C0.00000e+00
Coefficient D0.00000e+00
Coefficient E0.00000e+00
CommentLiquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.215.68
Temperature range, max.444.03
η 0.0104592 Pa×s 215.68 Calculated Property
η 0.0049145 Pa×s 241.05 Calculated Property
η 0.0026664 Pa×s 266.42 Calculated Property
η 0.0016090 Pa×s 291.79 Calculated Property
η 0.0010527 Pa×s 317.17 Calculated Property
η 0.0007334 Pa×s 342.54 Calculated Property
η 0.0005370 Pa×s 367.91 Calculated Property
η 0.0004094 Pa×s 393.28 Calculated Property
η 0.0003225 Pa×s 418.66 Calculated Property
η 0.0002611 Pa×s 444.03 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [1.33; 202.66] kPa [340.42; 487.78] The Yaws Handbook of Vapor Pressure Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.46290e+01
Coefficient B-3.91943e+03
Coefficient C-6.71260e+01
Temperature range, min.340.42
Temperature range, max.487.78
Pvap 1.33 kPa 340.42 Calculated Property
Pvap 3.00 kPa 356.79 Calculated Property
Pvap 6.18 kPa 373.17 Calculated Property
Pvap 11.85 kPa 389.54 Calculated Property
Pvap 21.33 kPa 405.91 Calculated Property
Pvap 36.36 kPa 422.29 Calculated Property
Pvap 59.13 kPa 438.66 Calculated Property
Pvap 92.29 kPa 455.03 Calculated Property
Pvap 138.96 kPa 471.41 Calculated Property
Pvap 202.66 kPa 487.78 Calculated Property

Similar Compounds

hexyl-d3 proprionate. Propanoic acid, heptyl ester. Propanoic acid, octyl ester. PROPANOIC ACID, NONYL ESTER. Propanoic acid, decyl ester. Dodecyl propionate. 1-Docosanol, propanoate. Propanoic acid, undecyl ester. Propanoic acid, octadecyl ester. Eicosanyl propionate. Propanoic acid, tetradecyl ester. Propanoic acid, hexadecyl ester. Propanoic acid, pentyl ester. hexyl-d3 butanoate-d3. Butanoic acid, hexyl ester.

Find more compounds similar to Propanoic acid, hexyl ester.

Sources

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